CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D5H	¹A₁^'

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-1651.017530
Energy at 298.15K	-1651.028874
HF Energy	-1651.017530
Nuclear repulsion energy	910.397546

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3139	0.04
2	A'	3234	3129	18.94
3	A'	3234	3128	19.02
4	A'	3220	3115	0.01
5	A'	3219	3115	0.03
6	A'	1454	1407	0.90
7	A'	1454	1406	0.92
8	A'	1391	1345	0.00
9	A'	1390	1345	0.00
10	A'	1289	1247	0.00
11	A'	1135	1098	0.00
12	A'	1077	1042	0.00
13	A'	1076	1041	0.00
14	A'	1025	992	19.08
15	A'	1025	991	19.00
16	A'	921	891	0.00
17	A'	919	890	0.02
18	A'	861	833	1.05
19	A'	860	832	2.25
20	A'	859	831	3.53
21	A'	859	831	2.32
22	A'	840	813	0.04
23	A'	613	593	0.00
24	A'	610	590	0.00
25	A'	472	457	23.33
26	A'	472	457	23.40
27	A'	287	278	0.00
28	A'	163	158	0.74
29	A'	163	158	0.73
30	A"	3245	3139	2.64
31	A"	3233	3128	0.00
32	A"	3233	3128	0.01
33	A"	3219	3114	0.00
34	A"	3218	3113	0.00
35	A"	1454	1407	0.00
36	A"	1453	1406	0.00
37	A"	1374	1329	0.00
38	A"	1373	1329	0.00
39	A"	1289	1248	0.00
40	A"	1135	1098	23.81
41	A"	1069	1034	0.00
42	A"	1068	1034	0.00
43	A"	1019	986	0.00
44	A"	1018	984	0.00
45	A"	913	883	0.00
46	A"	912	882	0.05
47	A"	846	818	0.12
48	A"	845	818	0.00
49	A"	835	808	88.21
50	A"	830	803	2.28
51	A"	826	799	0.00
52	A"	609	589	0.00
53	A"	607	587	0.00
54	A"	454	439	10.06
55	A"	359	348	0.00
56	A"	358	346	0.00
57	A"	34	33	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37095.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 35889.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ

A	B	C
0.07379	0.03476	0.03476

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.356	1.893
C3	1.289	0.419	1.893
C4	0.797	-1.097	1.893
C5	-0.797	-1.097	1.893
C6	-1.289	0.419	1.893
C7	0.000	1.356	-1.893
C8	1.289	0.419	-1.893
C9	0.797	-1.097	-1.893
C10	-0.797	-1.097	-1.893
C11	-1.289	0.419	-1.893
H12	0.000	2.410	1.745
H13	2.292	0.745	1.745
H14	1.416	-1.949	1.745
H15	-1.416	-1.949	1.745
H16	-2.292	0.745	1.745
H17	0.000	2.410	-1.745
H18	2.292	0.745	-1.745
H19	1.416	-1.949	-1.745
H20	-1.416	-1.949	-1.745
H21	-2.292	0.745	-1.745

Atom - Atom Distances (Å)

	Fe1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
Fe1		2.3288	2.3288	2.3288	2.3288	2.3288	2.3288	2.3288	2.3288	2.3288	2.3288	2.9752	2.9752	2.9752	2.9752	2.9752	2.9752	2.9752	2.9752	2.9752	2.9752
C2	2.3288		1.5938	2.5788	2.5788	1.5938	3.7870	4.1087	4.5816	4.5816	4.1087	1.0642	2.3764	3.5988	3.5988	2.3764	3.7883	4.3435	5.1157	5.1157	4.3435
C3	2.3288	1.5938		1.5938	2.5788	2.5788	4.1087	3.7870	4.1087	4.5816	4.5816	2.3764	1.0642	2.3764	3.5988	3.5988	4.3435	3.7883	4.3435	5.1157	5.1157
C4	2.3288	2.5788	1.5938		1.5938	2.5788	4.5816	4.1087	3.7870	4.1087	4.5816	3.5988	2.3764	1.0642	2.3764	3.5988	5.1157	4.3435	3.7883	4.3435	5.1157
C5	2.3288	2.5788	2.5788	1.5938		1.5938	4.5816	4.5816	4.1087	3.7870	4.1087	3.5988	3.5988	2.3764	1.0642	2.3764	5.1157	5.1157	4.3435	3.7883	4.3435
C6	2.3288	1.5938	2.5788	2.5788	1.5938		4.1087	4.5816	4.5816	4.1087	3.7870	2.3764	3.5988	3.5988	2.3764	1.0642	4.3435	5.1157	5.1157	4.3435	3.7883
C7	2.3288	3.7870	4.1087	4.5816	4.5816	4.1087		1.5938	2.5788	2.5788	1.5938	3.7883	4.3435	5.1157	5.1157	4.3435	1.0642	2.3764	3.5988	3.5988	2.3764
C8	2.3288	4.1087	3.7870	4.1087	4.5816	4.5816	1.5938		1.5938	2.5788	2.5788	4.3435	3.7883	4.3435	5.1157	5.1157	2.3764	1.0642	2.3764	3.5988	3.5988
C9	2.3288	4.5816	4.1087	3.7870	4.1087	4.5816	2.5788	1.5938		1.5938	2.5788	5.1157	4.3435	3.7883	4.3435	5.1157	3.5988	2.3764	1.0642	2.3764	3.5988
C10	2.3288	4.5816	4.5816	4.1087	3.7870	4.1087	2.5788	2.5788	1.5938		1.5938	5.1157	5.1157	4.3435	3.7883	4.3435	3.5988	3.5988	2.3764	1.0642	2.3764
C11	2.3288	4.1087	4.5816	4.5816	4.1087	3.7870	1.5938	2.5788	2.5788	1.5938		4.3435	5.1157	5.1157	4.3435	3.7883	2.3764	3.5988	3.5988	2.3764	1.0642
H12	2.9752	1.0642	2.3764	3.5988	3.5988	2.3764	3.7883	4.3435	5.1157	5.1157	4.3435		2.8326	4.5833	4.5833	2.8326	3.4905	4.4953	5.7611	5.7611	4.4953
H13	2.9752	2.3764	1.0642	2.3764	3.5988	3.5988	4.3435	3.7883	4.3435	5.1157	5.1157	2.8326		2.8326	4.5833	4.5833	4.4953	3.4905	4.4953	5.7611	5.7611
H14	2.9752	3.5988	2.3764	1.0642	2.3764	3.5988	5.1157	4.3435	3.7883	4.3435	5.1157	4.5833	2.8326		2.8326	4.5833	5.7611	4.4953	3.4905	4.4953	5.7611
H15	2.9752	3.5988	3.5988	2.3764	1.0642	2.3764	5.1157	5.1157	4.3435	3.7883	4.3435	4.5833	4.5833	2.8326		2.8326	5.7611	5.7611	4.4953	3.4905	4.4953
H16	2.9752	2.3764	3.5988	3.5988	2.3764	1.0642	4.3435	5.1157	5.1157	4.3435	3.7883	2.8326	4.5833	4.5833	2.8326		4.4953	5.7611	5.7611	4.4953	3.4905
H17	2.9752	3.7883	4.3435	5.1157	5.1157	4.3435	1.0642	2.3764	3.5988	3.5988	2.3764	3.4905	4.4953	5.7611	5.7611	4.4953		2.8326	4.5833	4.5833	2.8326
H18	2.9752	4.3435	3.7883	4.3435	5.1157	5.1157	2.3764	1.0642	2.3764	3.5988	3.5988	4.4953	3.4905	4.4953	5.7611	5.7611	2.8326		2.8326	4.5833	4.5833
H19	2.9752	5.1157	4.3435	3.7883	4.3435	5.1157	3.5988	2.3764	1.0642	2.3764	3.5988	5.7611	4.4953	3.4905	4.4953	5.7611	4.5833	2.8326		2.8326	4.5833
H20	2.9752	5.1157	5.1157	4.3435	3.7883	4.3435	3.5988	3.5988	2.3764	1.0642	2.3764	5.7611	5.7611	4.4953	3.4905	4.4953	4.5833	4.5833	2.8326		2.8326
H21	2.9752	4.3435	5.1157	5.1157	4.3435	3.7883	2.3764	3.5988	3.5988	2.3764	1.0642	4.4953	5.7611	5.7611	4.4953	3.4905	2.8326	4.5833	4.5833	2.8326

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.990	Fe1	C2	C6	69.990
Fe1	C2	H12	117.596	Fe1	C3	C2	69.990
Fe1	C3	C4	69.990	Fe1	C3	H13	117.596
Fe1	C4	C3	69.990	Fe1	C4	C5	69.990
Fe1	C4	H14	117.596	Fe1	C5	C4	69.990
Fe1	C5	C6	69.990	Fe1	C5	H15	117.596
Fe1	C6	C2	69.990	Fe1	C6	C5	69.990
Fe1	C6	H16	117.596	Fe1	C7	C8	69.990
Fe1	C7	C11	69.990	Fe1	C7	H17	117.596
Fe1	C8	C7	69.990	Fe1	C8	C9	69.990
Fe1	C8	H18	117.596	Fe1	C9	C8	69.990
Fe1	C9	C10	69.990	Fe1	C9	H19	117.596
Fe1	C10	C9	69.990	Fe1	C10	C11	69.990
Fe1	C10	H20	117.596	Fe1	C11	C7	69.990
Fe1	C11	C10	69.990	Fe1	C11	H21	117.596
C2	Fe1	C3	40.020	C2	Fe1	C4	67.238
C2	Fe1	C5	67.238	C2	Fe1	C6	40.020
C2	Fe1	C7	108.795	C2	Fe1	C8	123.805
C2	Fe1	C9	159.273	C2	Fe1	C10	159.273
C2	Fe1	C11	123.805	C2	C3	C4	108.000
C2	C3	H13	125.595	C2	C6	C5	108.000
C2	C6	H16	125.595	C3	Fe1	C4	40.020
C3	Fe1	C5	67.238	C3	Fe1	C6	67.238
C3	Fe1	C7	123.805	C3	Fe1	C8	108.795
C3	Fe1	C9	123.805	C3	Fe1	C10	159.273
C3	Fe1	C11	159.273	C3	C2	C5	72.000
C3	C2	H12	125.595	C3	C4	C5	108.000
C3	C4	H14	125.595	C4	Fe1	C5	40.020
C4	Fe1	C6	67.238	C4	Fe1	C7	159.273
C4	Fe1	C8	123.805	C4	Fe1	C9	108.795
C4	Fe1	C10	123.805	C4	Fe1	C11	159.273
C4	C3	H13	125.595	C4	C5	C6	108.000
C4	C5	H15	125.595	C5	Fe1	C6	40.020
C5	Fe1	C7	159.273	C5	Fe1	C8	159.273
C5	Fe1	C9	123.805	C5	Fe1	C10	108.795
C5	Fe1	C11	123.805	C5	C4	H14	125.595
C5	C6	H16	125.595	C6	Fe1	C7	123.805
C6	Fe1	C8	159.273	C6	Fe1	C9	159.273
C6	Fe1	C10	123.805	C6	Fe1	C11	108.795
C6	C2	H12	125.595	C6	C5	H15	125.595
C7	Fe1	C8	40.020	C7	Fe1	C9	67.238
C7	Fe1	C10	67.238	C7	Fe1	C11	40.020
C7	C8	C9	108.000	C7	C8	H18	125.595
C7	C11	C10	108.000	C7	C11	H21	125.595
C8	Fe1	C9	40.020	C8	Fe1	C10	67.238
C8	Fe1	C11	67.238	C8	C7	C11	108.000
C8	C7	H17	125.595	C8	C9	C10	108.000
C8	C9	H19	125.595	C9	Fe1	C10	40.020
C9	Fe1	C11	67.238	C9	C8	H18	125.595
C9	C10	C11	108.000	C9	C10	H20	125.595
C10	Fe1	C11	40.020	C10	C9	H19	125.595
C10	C11	H21	125.595	C11	C7	H17	125.595
C11	C10	H20	125.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for Fe(C₅H₅)₂ (ferrocene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for Fe(C5H5)2 (ferrocene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for Fe(C₅H₅)₂ (ferrocene)